6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide

C28H30BrN7O3 — CID 164979197

IUPAC6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C)C3)nn1
InChIInChI=1S/C28H30BrN7O3/c1-15(2)10-19-13-31-36-23-14-34(27(38)18-6-7-21(29)16(3)11-18)17(4)12-20(23)28(39)35(26(19)36)24-9-8-22(32-33-24)25(37)30-5/h6-9,11,13,15,17H,10,12,14H2,1-5H3,(H,30,37)/t17-/m0/s1
InChIKeyUCMCCGOZDINDOJ-KRWDZBQOSA-N
MW592.50 g/mol
LogP3.49
Rot. Bonds5

About 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide

6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide (PubChem CID 164979197) has the molecular formula C28H30BrN7O3 and a molecular weight of 592.50 g/mol. Its IUPAC name is 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide
PubChem CID164979197
Molecular FormulaC28H30BrN7O3
Molecular Weight592.50 g/mol
Exact Mass591.16
IUPAC Name6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C)C3)nn1
InChIInChI=1S/C28H30BrN7O3/c1-15(2)10-19-13-31-36-23-14-34(27(38)18-6-7-21(29)16(3)11-18)17(4)12-20(23)28(39)35(26(19)36)24-9-8-22(32-33-24)25(37)30-5/h6-9,11,13,15,17H,10,12,14H2,1-5H3,(H,30,37)/t17-/m0/s1
InChIKeyUCMCCGOZDINDOJ-KRWDZBQOSA-N
XLogP3.49
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide (CID 164979197) is 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C)c2)[C@@H](C)C3)nn1.
What is the InChIKey of 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide?
The InChIKey is UCMCCGOZDINDOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30BrN7O3/c1-15(2)10-19-13-31-36-23-14-34(27(38)18-6-7-21(29)16(3)11-18)17(4)12-20(23)28(39)35(26(19)36)24-9-8-22(32-33-24)25(37)30-5/h6-9,11,13,15,17H,10,12,14H2,1-5H3,(H,30,37)/t17-/m0/s1.
What are the key properties of 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide?
6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide has a molecular weight of 592.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(11S)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 164979197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).